1-(3-fluoropyridine-4-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 540554
• Molecular Formular: C15H15FN4O3
• Molecular Mass: 318.3030032
• Monoisotopic Mass: 318.11281858
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2c(F)cncc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccncc1F)n1cccn1
• InChI: InChI=1S/C15H15FN4O3/c16-12-10-17-6-2-11(12)13(21)19-8-3-15(4-9-19,14(22)23)20-7-1-5-18-20/h1-2,5-7,10H,3-4,8-9H2,(H,22,23)
• InChIKey: YJWFSZBSPGMFPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoropyridine-4-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-fluoropyridine-4-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(3-fluoroisonicotinoyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3036635
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0771387
• LogD (pH = 7.4): -3.293359
• Log P: -0.098779626
• Molar Refractivity: 89.5381 cm^3
• Polarizability: 29.339235 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.05
• LOG S: -1.94
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3